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Ehsan Shokri

Number of Atoms

I was trying to relate the volume size and the number of atoms in the simulation. I picked a 2nm-by-2nm-by-2nm box, but when I checked the Output Log file, it only contains 64 atoms. Shouldn’t the number of atoms be much larger, given the lattice constant of GaAs is just 5.65A?

Thank you in advance for clarifying.


Related part of ‘Output Log’ file:

material: GaAsGa will have cell granularity will use this shape for strain and electronic calculation requested dimensions: 2 2 2 adjusted dimensions: 1.5 1.5 1.5 cell index boundaries: { [1,5); [1,5); [1,5) }

  • number of GaAs atoms = 64
  • total number of atoms = 64

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    Benjamin P Haley

    Hi, Thanks for using Quantum Dot Lab. As far as I can tell, the “adjusted dimensions” allow only 2 conventional unit cells with lattice constant 0.565nm in each dimension, for 8 cells total, and thus 64 atoms. The question, then, is why are the adjusted dimensions smaller than the requested dimensions. I looked into the NEMO 3D source code (which powers this tool) but I wasn’t able to quickly find the answer to this. I will check with the original authors on this matter.

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